diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate

C24H23NO10 — CID 102417965

IUPACdiethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(OC)c2c(c(OC)c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)OCC
InChIInChI=1S/C24H23NO10/c1-5-34-23(28)15(24(29)35-6-2)11-14-18(25(30)31)22(33-4)17-16(21(14)32-3)19(26)12-9-7-8-10-13(12)20(17)27/h7-10,15H,5-6,11H2,1-4H3
InChIKeyIFWAPIZFJUFEMB-UHFFFAOYSA-N
MW485.45 g/mol
LogP2.67
Rot. Bonds9

About diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate

diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate (PubChem CID 102417965) has the molecular formula C24H23NO10 and a molecular weight of 485.45 g/mol. Its IUPAC name is diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate
PubChem CID102417965
Molecular FormulaC24H23NO10
Molecular Weight485.45 g/mol
Exact Mass485.13
IUPAC Namediethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1c(OC)c2c(c(OC)c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)OCC
InChIInChI=1S/C24H23NO10/c1-5-34-23(28)15(24(29)35-6-2)11-14-18(25(30)31)22(33-4)17-16(21(14)32-3)19(26)12-9-7-8-10-13(12)20(17)27/h7-10,15H,5-6,11H2,1-4H3
InChIKeyIFWAPIZFJUFEMB-UHFFFAOYSA-N
XLogP2.67
TPSA148.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4-methoxy-3-methyl-2-nitroanthracene-9,10-dione
CID 3919311
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
1,2-dimethoxy-3,4-dinitroanthracene-9,10-dione
CID 154085539
2-methoxy-1,3-dinitroanthracene-9,10-dione
CID 71720652
ethyl 4-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]benzoate
CID 3908606
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
ethyl 2-[(3-methyl-2-nitrophenyl)methyl]-3-oxobutanoate
CID 142730406
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
ethyl (3S)-3-(4-methylphenyl)-3-[(1-nitro-9,10-dioxoanthracene-2-carbonyl)amino]propanoate
CID 42583993
1-amino-3-ethoxy-4-hydroxy-2-methoxyanthracene-9,10-dione
CID 70603510
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate (CID 102417965) is diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate is CCOC(=O)C(Cc1c(OC)c2c(c(OC)c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate?
The InChIKey is IFWAPIZFJUFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO10/c1-5-34-23(28)15(24(29)35-6-2)11-14-18(25(30)31)22(33-4)17-16(21(14)32-3)19(26)12-9-7-8-10-13(12)20(17)27/h7-10,15H,5-6,11H2,1-4H3.
What are the key properties of diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate?
diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate has a molecular weight of 485.45 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,4-dimethoxy-3-nitro-9,10-dioxoanthracen-2-yl)methyl]propanedioate is sourced from PubChem (CID 102417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).